Browsing by Author Riccardi, Demian

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  • Thesis

  • Authors: Riccardi, Demian (2006)

  • Motivated by the goal of understanding the mechanism for long-range proton transfers in biological systems, a combined quantum mechanical/molecular mechanical (QM/MM) methodology is validated and then applied to the investigation of the rate-limiting proton transfer in carbonic anhydrase H. The coupling between the QM and MM regions is investigated thoroughly and systematically with gas phase and condensed phase studies. Several aspects of long-range proton transfer in carbonic anhydrase II are investigated. The structural dynamics of the protein and water molecules, for relevant protonation states of the proton donor and acceptor (zinc-bound water and His 64), is highlighted. The fre...